The role of C-H center dot center dot center dot O interactions in the solid and liquid-phase structures of methyltrioxo rhenium
authors Vaz, PD; Ribeiro-Claro, PJA
nationality International
journal EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
author keywords rhenium; C-H center dot center dot center dot O hydrogen bonds; ab initio calculations; Raman spectroscopy; inelastic neutron scattering
keywords MAIN-GROUP ELEMENTS; AB-INITIO CALCULATIONS; HYDROGEN-BONDS; TRANSITION-METALS; MULTIPLE BONDS; VIBRATIONAL SPECTROSCOPY; NMR; ORGANORHENIUM(VII); COMPLEXES; DIMERS
abstract The importance of C-H center dot center dot center dot O hydrogen bonds involving the less common Re=O acceptor group in the small organometallic methyltrioxorhenium (MTO) is studied by combined vibrational spectroscopy and ab initio calculations. The observed vibrational spectrum is well described by the calculated spectrum of a C-H center dot center dot center dot O bonded dimer, which accounts for the symmetry decrease and the intermolecular interactions in the solid. Spectral evidence indicates both C-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds are formed in the MTO/methanol solutions. The Re=O stretching mode is sensitive to hydrogen bonding, but the major effects of intermolecular association are observed in the PC-H and vC-H modes of MTO. Ab initio calculations for the MTO/methanol system predict the coexistence of both the Lewis adduct and the hydrogen-bonded complex, with an energy difference of ca. 1.2 kJ(.)mol(-1). (c) Wiley-VCH Verlag GmbH & Co.
publisher WILEY-V C H VERLAG GMBH
issn 1434-1948
year published 2005
issue 10
beginning page 1836
ending page 1840
web of science category Chemistry, Inorganic & Nuclear
subject category Chemistry
unique article identifier WOS:000229457900003
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journal impact factor 2.529
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